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Molecule
2-Bromo-4-(Trifluoromethyl)Benzenesulfonyl Chloride
CAS: 54403-98-4 · C7H3BrClF3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54403-98-4
- Molecular Formula
- C7H3BrClF3O2S
- Molecular Mass
- 323.52 g/mol
Identifiers
CAS Registry Number
54403-98-4
SMILES
O=S(=O)(Cl)c1ccc(C(F)(F)F)cc1Br
InChI Key
WWEGTYZLWBOTQW-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrClF3O2S/c8-5-3-4(7(10,11)12)1-2-6(5)15(9,13)14/h1-3H
Names and Synonyms
- 2-Bromo-4-(Trifluoromethyl)Benzenesulfonyl Chloride Systematic Name
- Benzenesulfonyl chloride, 2-bromo-4-(trifluoromethyl)- Synonym
- 2-Bromo-4-(trifluoromethyl)benzenesulfonyl chloride Synonym
- 2-Bromo-α,α,α-trifluoro-p-toluenesulfonyl chloride Synonym
- 2-Bromo-4-(trifluoromethyl)benzene-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.52 g/mol | CAS Common Chemistry |
| 323.51699999999994 g/mol | RDKit | |
| 323.517 g/mol | RDKit | |
| 323.507 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C(C=C1Br)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrClF3O2S/c8-5-3-4(7(10,11)12)1-2-6(5)15(9,13)14/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=WWEGTYZLWBOTQW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-4-(trifluoromethyl)benzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.3954000000000004 | RDKit |
| 3.3954 | RDKit | |
| Molar Refractivity | 52.18280000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 321.86777477600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 323.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3BrClF3O2S.
